OpenSPGen-Conformers

Database accompanying the work: Salih et al. Randomness is All You Need – Studying the Effect of Molecular Conformation on Sigma Profiles as Machine Learning Features. ChemRxiv. 2026, which studied the effect of conformations on sigma profiles as a molecular descriptor for machine learning applications. This database contains all the generated sigma profiles along with other OpenSPGen job files like geometry files, COSMO files, sigma surface files and complete NWChem output files. The database, also, includes the modifed OpenSPGen scripts used to generate conformers and scipts used to compile SPs, train GP models, and extract the molecular features described in the mentioned manuscript. Below is an excerpt from the ReadMe.md file to show the structure of the database: OpenSPGen-Conf/ |-- ProduceSP_MullinsConf_HF_yk/ | |-- Python/ | |-- GP-Training-Validated/ | | |-- 3_GP_Training.py | | |-- Databases/ | | | |-- <property>_mlDatabase_Original.csv | | | |-- <property>_mlDatabase_TestSet.csv | | | |-- VT-2005_Database/ | | | |-- spDatabase_VT2005.csv | | | `-- y_data Distributions/ | | |-- k-fold-Databases/ | | | |-- <property>_indices_TrainSet.csv | | | |-- <property>_indices_TestSet.csv | | | |-- <property>_mlDatabase_TrainSet_<fold>.csv | | | |-- <property>_mlDatabase_TestSet_<fold>.csv | | | `-- Figures/ | | `-- GP Predictions by Property (conf)/ | | |-- <property>_Pred_<fold>.png | | |-- R2_arr_<fold>.csv | | |-- MAE_arr_<fold>.csv | | |-- avg_R2.csv | | |-- avg_mae.csv | | |-- std_R2.csv | | |-- std_mae.csv | | `-- optimized_models/ | |-- SP-GivenInitXYZ-Mol_1/ | | |-- job.log | | `-- SP-GivenInitXYZ-Mol_1_0/ | | |-- initialGeometry.xyz | | |-- finalGeometry.xyz | | |-- input.nw | | |-- output.nw | | |-- outputSummary.nw | | |-- SP-GivenInitXYZ-Mol_1_0.cosmo.xyz | | |-- sigmaSurface.csv | | |-- sigmaProfile.csv | | `-- sigmaProfile_<R_av>.csv | |-- SP-GivenInitXYZ-Mol_10/ | |-- SP-GivenInitXYZ-Mol_100/ | `-- ... |-- ProduceSP_RandConf_HF_yk/ | |-- Python/ | |-- GP-Training-Validated/ | | |-- 3_GP_Training.py | | |-- 4_GP_Training.py | | |-- Databases/ | | |-- k-fold-Databases/ | | |-- GP Predictions by Property (conf-1)/ | | |-- GP Predictions by Property (conf-2)/ | | |-- GP Predictions by Property (conf-3)/ | | |-- GP Predictions by Property (conf-4)/ | | |-- GP Predictions by Property (conf-5)/ | | |-- GP Predictions by Property (conf-BA-1)/ | | |-- GP Predictions by Property (conf-BA-2)/ | | |-- GP Predictions by Property (conf-BA-3)/ | | |-- GP Predictions by Property (conf-BA-4)/ | | |-- GP Predictions by Property (conf-BA-5)/ | | |-- GP Predictions by Property (nstd-conf-1)/ | | |-- GP Predictions by Property (nstd-conf-2)/ | | |-- GP Predictions by Property (nstd-conf-3)/ | | |-- GP Predictions by Property (nstd-conf-4)/ | | |-- GP Predictions by Property (nstd-conf-5)/ | | |-- GP Predictions by Property (nstd-conf-BA-1)/ | | |-- GP Predictions by Property (nstd-conf-BA-2)/ | | |-- GP Predictions by Property (nstd-conf-BA-3)/ | | |-- GP Predictions by Property (nstd-conf-BA-4)/ | | `-- GP Predictions by Property (nstd-conf-BA-5)/ | |-- SP-RandInitXYZ-Mol_1/ | | |-- job.log | | |-- SP-RandInitXYZ-Mol_1_0/ | | |-- SP-RandInitXYZ-Mol_1_1/ | | |-- SP-RandInitXYZ-Mol_1_2/ | | |-- SP-RandInitXYZ-Mol_1_3/ | | |-- SP-RandInitXYZ-Mol_1_4/ | | `-- ... | |-- SP-RandInitXYZ-Mol_10/ | |-- SP-RandInitXYZ-Mol_100/ | `-- ... |-- ProduceSP_StretchConf_HF_yk/ | |-- Python/ | |-- GP-Training-Validated/ | | |-- 3_GP_Training.py | | |-- Databases/ | | |-- get-target-datasets.py | | |-- k-fold-Databases/ | | |-- plot_r_av_props.py | | |-- resplit-dataset.py | | |-- visualize_performance_edges.py | | `-- GP Predictions by Property (conf)/ | | |-- <property>_Pred_<fold>.png | | |-- R2_arr_<fold>.csv | | |-- MAE_arr_<fold>.csv | | |-- avg_R2.csv | | |-- avg_mae.csv | | |-- std_R2.csv | | |-- std_mae.csv | | `-- optimized_models/ | |-- SP-NoInitXYZ-Mol_1/ | | |-- job.log | | `-- SP-NoInitXYZ-Mol_1_0/ | | |-- initialGeometry.xyz | | |-- finalGeometry.xyz | | |-- input.nw | | |-- output.nw | | |-- outputSummary.nw | | |-- SP-NoInitXYZ-Mol_1_0.cosmo.xyz | | |-- sigmaSurface.csv | | |-- sigmaProfile.csv | | `-- sigmaProfile_<R_av>.csv | |-- SP-NoInitXYZ-Mol_10/ | |-- SP-NoInitXYZ-Mol_100/ | `-- ... `-- all-conformer-results/